Publications

Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications

Improving the reliability of, and confidence in, DFT functional benchmarking through active learning

CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation

Construction of Training Datasets for Chemical Reactivity Prediction Through Computational Means

Abiotic ribonucleoside formation in aqueous microdroplets: mechanistic exploration, acidity, and electric field effects

Repurposing Quantum Chemical Descriptor Datasets for On-the-Fly Generation of Informative Reaction Representations: Application to Hydrogen Atom Transfer Reactions

Alternative CNDOL Fockians for Fast and Accurate Description of Molecular Exciton Properties

Origins of the Reactivity in 1,3-Dipolar Cycloadditions of Acyl Isocyanide Ylides

Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery

Merging Dual Photoredox/Cobalt Catalysis and Boronic Acid (Derivatives) Activation for the Minisci Reaction